UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

13127510
13127510

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Popular Name: 1-[(7S)-5-(4-chlorophenyl)-7-(2-methoxyphenyl)-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrr 1-[(7S)-5-(4-chlorophenyl)-7-(2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.33 13.89 -27.15 0 8 0 90 435.871 4 ↓
Hi High (pH 8-9.5) 2.33 14.74 -62.16 0 8 -1 91 434.863 4 ↓
Mid Mid (pH 6-8) 2.33 15.23 -28.86 2 8 1 94 436.879 4 ↓

Analogs

13127509
13127509

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Popular Name: 1-[(7R)-5-(4-chlorophenyl)-7-(2-methoxyphenyl)-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrr 1-[(7R)-5-(4-chlorophenyl)-7-(2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.33 14.34 -26.95 0 8 0 90 435.871 4 ↓
Hi High (pH 8-9.5) 2.33 14.72 -62.24 0 8 -1 91 434.863 4 ↓
Mid Mid (pH 6-8) 2.33 15.21 -28.89 2 8 1 94 436.879 4 ↓

Parameters Provided:

ring.id = 114733
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 114733 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=114733&filter.purchasability=annotated

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